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All results from a given calculation for FNO2 (Nitryl fluoride)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-300.280083
Energy at 298.15K-300.281925
HF Energy-300.177785
Nuclear repulsion energy114.898465
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1284 1284 85.23      
2 A1 942 942 26.47      
3 A1 516 516 3.63      
4 B1 529 529 1.47      
5 B2 1663 1663 13.33      
6 B2 472 472 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 2703.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2703.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/STO-3G
ABC
0.36733 0.35176 0.17969

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.145
F2 0.000 0.000 1.317
O3 0.000 1.198 -0.678
O4 0.000 -1.198 -0.678

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.46211.31091.3109
F21.46212.32692.3269
O31.31092.32692.3955
O41.31092.32692.3955

picture of Nitryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 113.985 F2 N1 O4 113.985
O3 N1 O4 132.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability